methyl 4-chloro-2-(3-methoxybutan-2-ylamino)benzoate

C13H18ClNO3 — CID 113481640

IUPACmethyl 4-chloro-2-(3-methoxybutan-2-ylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(C)C(C)OC
InChIInChI=1S/C13H18ClNO3/c1-8(9(2)17-3)15-12-7-10(14)5-6-11(12)13(16)18-4/h5-9,15H,1-4H3
InChIKeyNFWGCQIQYFVOIT-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.96
Rot. Bonds5

About methyl 4-chloro-2-(3-methoxybutan-2-ylamino)benzoate

methyl 4-chloro-2-(3-methoxybutan-2-ylamino)benzoate (PubChem CID 113481640) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is methyl 4-chloro-2-(3-methoxybutan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(3-methoxybutan-2-ylamino)benzoate
PubChem CID113481640
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Namemethyl 4-chloro-2-(3-methoxybutan-2-ylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(C)C(C)OC
InChIInChI=1S/C13H18ClNO3/c1-8(9(2)17-3)15-12-7-10(14)5-6-11(12)13(16)18-4/h5-9,15H,1-4H3
InChIKeyNFWGCQIQYFVOIT-UHFFFAOYSA-N
XLogP2.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate
CID 163684546
methyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate
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methyl 4-chloro-2-[[4-(methylsulfamoyl)phenyl]sulfonylamino]benzoate
CID 39977655
methyl 4-chloro-2-(sulfamoylamino)benzoate
CID 112573367
methyl 4-chloro-2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate
CID 65192222
methyl 2-[(5-amino-1-methoxypentan-2-yl)amino]-4-chlorobenzoate
CID 103388068
methyl 4-chloro-2-(ethylsulfonylamino)benzoate
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CID 63685157

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(3-methoxybutan-2-ylamino)benzoate?
The IUPAC name of methyl 4-chloro-2-(3-methoxybutan-2-ylamino)benzoate (CID 113481640) is methyl 4-chloro-2-(3-methoxybutan-2-ylamino)benzoate.
What is the SMILES notation for methyl 4-chloro-2-(3-methoxybutan-2-ylamino)benzoate?
The canonical SMILES for methyl 4-chloro-2-(3-methoxybutan-2-ylamino)benzoate is COC(=O)c1ccc(Cl)cc1NC(C)C(C)OC.
What is the InChIKey of methyl 4-chloro-2-(3-methoxybutan-2-ylamino)benzoate?
The InChIKey is NFWGCQIQYFVOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-8(9(2)17-3)15-12-7-10(14)5-6-11(12)13(16)18-4/h5-9,15H,1-4H3.
What are the key properties of methyl 4-chloro-2-(3-methoxybutan-2-ylamino)benzoate?
methyl 4-chloro-2-(3-methoxybutan-2-ylamino)benzoate has a molecular weight of 271.74 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(3-methoxybutan-2-ylamino)benzoate is sourced from PubChem (CID 113481640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).